heptan-2-one;methyl hexanoate

C14H28O3 — CID 154942909

IUPACheptan-2-one;methyl hexanoate
SMILESCCCCCC(=O)OC.CCCCCC(C)=O
InChIInChI=1S/C7H14O2.C7H14O/c1-3-4-5-6-7(8)9-2;1-3-4-5-6-7(2)8/h3-6H2,1-2H3;3-6H2,1-2H3
InChIKeyKWSLNHPLRBSFTQ-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.90
Rot. Bonds8

About heptan-2-one;methyl hexanoate

heptan-2-one;methyl hexanoate (PubChem CID 154942909) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is heptan-2-one;methyl hexanoate.

Molecular Properties

Compound Nameheptan-2-one;methyl hexanoate
PubChem CID154942909
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Nameheptan-2-one;methyl hexanoate
SMILESCCCCCC(=O)OC.CCCCCC(C)=O
InChIInChI=1S/C7H14O2.C7H14O/c1-3-4-5-6-7(8)9-2;1-3-4-5-6-7(2)8/h3-6H2,1-2H3;3-6H2,1-2H3
InChIKeyKWSLNHPLRBSFTQ-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl octanoate;octan-2-one
CID 88642743
acetic acid;methyl hexanoate
CID 174781509
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
ethane;methyl hexanoate
CID 159004993
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
methyl 7-oxooctanoate
CID 539108
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243

Frequently Asked Questions

What is the IUPAC name of heptan-2-one;methyl hexanoate?
The IUPAC name of heptan-2-one;methyl hexanoate (CID 154942909) is heptan-2-one;methyl hexanoate.
What is the SMILES notation for heptan-2-one;methyl hexanoate?
The canonical SMILES for heptan-2-one;methyl hexanoate is CCCCCC(=O)OC.CCCCCC(C)=O.
What is the InChIKey of heptan-2-one;methyl hexanoate?
The InChIKey is KWSLNHPLRBSFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C7H14O/c1-3-4-5-6-7(8)9-2;1-3-4-5-6-7(2)8/h3-6H2,1-2H3;3-6H2,1-2H3.
What are the key properties of heptan-2-one;methyl hexanoate?
heptan-2-one;methyl hexanoate has a molecular weight of 244.37 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-one;methyl hexanoate is sourced from PubChem (CID 154942909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).